Noel M. O'Boyle - researchr alias

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Viewing Publication 1 - 19 from 19

2024

2022

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generationMorgan-Thomas, Noel M. O'Boyle, Andreas Bender 0002, Chris de Graaf. jcheminf, 14(1):68, 2022. [doi]

2021

Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case studyMorgan-Thomas, Robert T. Smith, Noel M. O'Boyle, Chris de Graaf, Andreas Bender. jcheminf, 13(1):39, 2021. [doi]

2016

Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recallDaniel M. Lowe, Noel M. O'Boyle, Roger A. Sayle. biodb, 2016, 2016. [doi]

Comparing structural fingerprints using a literature-based similarity benchmarkNoel M. O'Boyle, Roger A. Sayle. jcheminf, 8(1), 2016. [doi]

2014

What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistryNoel M. O'Boyle, Roger A. Sayle, Jonas Boström. jcheminf, 6(S-1):5, 2014. [doi]

2012

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChINoel M. O'Boyle. jcheminf, 4:22, 2012. [doi]

CheminformaticsJörg K. Wegner, Aaron Sterling, Rajarshi Guha, Andreas Bender, Jean-Loup Faulon, Janna Hastings, Noel M. O'Boyle, John P. Overington, Herman van Vlijmen, Egon L. Willighagen. CACM, 55(11):65-75, 2012. [doi]

2011

Confab - Systematic generation of diverse low-energy conformersNoel M. O'Boyle, Tim Vandermeersch, Christopher J. Flynn, Anita R. Maguire, Geoffrey R. Hutchison. jcheminf, 3:8, 2011. [doi]

Open Babel: An open chemical toolboxNoel M. O'Boyle, Michael Banck, Craig A. James, Chris Morley, Tim Vandermeersch, Geoffrey R. Hutchison. jcheminf, 3:33, 2011. [doi]

Confab - generation of diverse low energy conformersNoel M. O'Boyle, Tim Vandermeersch, Geoffrey R. Hutchison. jcheminf, 3(S-1):32, 2011. [doi]

De novo design of molecular wires with optimal properties for solar energy conversionNoel M. O'Boyle, Casey M. Campbell, Geoffrey R. Hutchison. jcheminf, 3(S-1):14, 2011. [doi]

Review of "Data Analysis with Open Source Tools" by Philipp K JanertNoel M. O'Boyle. jcheminf, 3:10, 2011. [doi]

2009

Testing Assumptions and Hypotheses for Rescoring Success in Protein-Ligand DockingNoel M. O'Boyle, John W. Liebeschuetz, Jason C. Cole. jcisd, 49(8):1871-1878, 2009. [doi]

2008

Using Buriedness To Improve Discrimination between Actives and Inactives in DockingNoel M. O'Boyle, Suzanne Clare Brewerton, Robin Taylor. jcisd, 48(6):1269-1278, 2008. [doi]

Book Review of Gnuplot in ActionNoel M. O'Boyle. jcisd, 48(10):2095, 2008. [doi]

2007

Random Forest Models To Predict Aqueous SolubilityDavid S. Palmer, Noel M. O'Boyle, Robert C. Glen, John B. O. Mitchell. jcisd, 47(1):150-158, 2007. [doi]

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